Subroutine add_madelung_matrix

Calculate Madelung matrix (interactions of pt charges in 3-D periodic supercell). It is possible to choose between redoing the whole calculation and summing over those periodic images that had significant contributions last time by setting the logical variable redo_lattice.

N_A -- integer, intent(in)

number of atoms (input)

a1_in -- real(dp), intent(in), dimension(3)

periodic supercell vectors (input)

a2_in -- real(dp), intent(in), dimension(3)

periodic supercell vectors (input)

a3_in -- real(dp), intent(in), dimension(3)

periodic supercell vectors (input)

A_in -- real(dp), intent(in), dimension(3,N_A)

atomic positions (input)

madelung_matrix -- real(dp), intent(inout), dimension(N_A,N_A)

Madelung matrix (output)

redo_lattice -- logical, intent(in), optional

if true, redo whole calculation, rather than just summing over periodic images that had significant contributions last time (input)

add_dmadelung_matrix subroutine